N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide

C19H23F3N2O3S — CID 2111176

IUPACN-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N2O3S/c1-5-9-24(12-18(25)17-10-13(2)23(4)14(17)3)28(26,27)16-8-6-7-15(11-16)19(20,21)22/h6-8,10-11H,5,9,12H2,1-4H3
InChIKeyLBDSVNNVCFOFOT-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.94
Rot. Bonds7

About N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide

N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2111176) has the molecular formula C19H23F3N2O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2111176
Molecular FormulaC19H23F3N2O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC NameN-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N2O3S/c1-5-9-24(12-18(25)17-10-13(2)23(4)14(17)3)28(26,27)16-8-6-7-15(11-16)19(20,21)22/h6-8,10-11H,5,9,12H2,1-4H3
InChIKeyLBDSVNNVCFOFOT-UHFFFAOYSA-N
XLogP3.94
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide (CID 2111176) is N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide is CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LBDSVNNVCFOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3S/c1-5-9-24(12-18(25)17-10-13(2)23(4)14(17)3)28(26,27)16-8-6-7-15(11-16)19(20,21)22/h6-8,10-11H,5,9,12H2,1-4H3.
What are the key properties of N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide?
N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 416.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2111176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).